1,1-difluoro-N-pent-3-ynylmethanesulfonamide

C6H9F2NO2S — CID 116645269

IUPAC1,1-difluoro-N-pent-3-ynylmethanesulfonamide
SMILESCC#CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-2-3-4-5-9-12(10,11)6(7)8/h6,9H,4-5H2,1H3
InChIKeyCQVQNKAVFWTXLF-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.54
Rot. Bonds4

About 1,1-difluoro-N-pent-3-ynylmethanesulfonamide

1,1-difluoro-N-pent-3-ynylmethanesulfonamide (PubChem CID 116645269) has the molecular formula C6H9F2NO2S and a molecular weight of 197.21 g/mol. Its IUPAC name is 1,1-difluoro-N-pent-3-ynylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-pent-3-ynylmethanesulfonamide
PubChem CID116645269
Molecular FormulaC6H9F2NO2S
Molecular Weight197.21 g/mol
Exact Mass197.03
IUPAC Name1,1-difluoro-N-pent-3-ynylmethanesulfonamide
SMILESCC#CCCNS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-2-3-4-5-9-12(10,11)6(7)8/h6,9H,4-5H2,1H3
InChIKeyCQVQNKAVFWTXLF-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(but-3-yn-1-yl)methanesulfonamide
CID 56765734
N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
1,1,1-trifluoro-N-propylmethanesulfonamide
CID 43258989
N-(2,2-difluoropropyl)methanesulfonamide
CID 18686371
N-(2-fluoropropyl)methanesulfonamide
CID 18686378
Propylazanium;trifluoromethanesulfonate
CID 21654999
1,1-difluoro-N-propylmethanesulfonamide
CID 43258994
1,1-difluoro-N-(2-methylpropyl)methanesulfonamide
CID 62735181
1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 64295572
N-(3,3,3-trifluoropropyl)methanesulfonamide
CID 64586125
N-(4,4,4-trifluorobutyl)methanesulfonamide
CID 79040675
N-(2,2-difluorobutyl)methanesulfonamide
CID 88582330

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-pent-3-ynylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-pent-3-ynylmethanesulfonamide (CID 116645269) is 1,1-difluoro-N-pent-3-ynylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-pent-3-ynylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-pent-3-ynylmethanesulfonamide is CC#CCCNS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-pent-3-ynylmethanesulfonamide?
The InChIKey is CQVQNKAVFWTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2S/c1-2-3-4-5-9-12(10,11)6(7)8/h6,9H,4-5H2,1H3.
What are the key properties of 1,1-difluoro-N-pent-3-ynylmethanesulfonamide?
1,1-difluoro-N-pent-3-ynylmethanesulfonamide has a molecular weight of 197.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-pent-3-ynylmethanesulfonamide is sourced from PubChem (CID 116645269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).